1,4-bis(13C)methyl(1,2,3,4,5,6-13C6)benzene

• ChemBase ID: 135685
• Molecular Formular: C8H10
• Molecular Mass: 114.1062387
• Monoisotopic Mass: 114.10508902
• SMILES: [13CH3][13c]1[13cH][13cH][13c]([13cH][13cH]1)[13CH3]
• Canonical SMILES: [13CH3][13c]1[13cH][13cH][13c]([13cH][13cH]1)[13CH3]
• InChI: InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1
• InChIKey: URLKBWYHVLBVBO-LLXNCONNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(^1^3C)methyl(1,2,3,4,5,6-^1^3C₆)benzene
• IUPAC Traditional name: 1,4-bis(^1^3C)methyl(1,2,3,4,5,6-^1^3C₆)benzene
• Synonyms: 1,4-Dimethylbenzene-13C8; p-Xylene-13C8; 1,4-二甲苯-13C8; 对-二甲苯-13C8

Database IDs

• CAS Number: 439669-00-8
• MDL Number: MFCD11045416
• PubChem SID: 162229958
• PubChem CID: 71309373

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.0000887
• LogD (pH = 7.4): 3.0000887
• Log P: 3.0000887
• Molar Refractivity: 36.1404 cm^3
• Polarizability: 13.927072 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 12-13 °C
• Boiling Point: 138 °C
• Density: 0.925 g/mL at 20 °C
• Refractive Index: n20/D 1.495
• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1307
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/21-38
• Safety Statements: 25
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H312-H315-H332
• GHS Precautionary statements: P280
• RID/ADR: UN 1307 3/PG 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 114.03 (atom% calculation)
• Linear Formula: 13C6H4(13CH3)2

DETAILS

Sigma Aldrich - 696153

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.